2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 864049
• 分子式: C17H16ClFN4O3
• 平均质量: 378.7853432
• 单一同位素质量: 378.08949629
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)OCc1occ(n1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C17H16ClFN4O3/c1-10(11-6-20-23(2)7-11)21-17(24)14-8-26-16(22-14)9-25-15-4-3-12(19)5-13(15)18/h3-8,10H,9H2,1-2H3,(H,21,24)
• InChIKey: IPLYLQYJPYNUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[1-(1-methylpyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.224173
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3308504
• LogD (pH = 7.4): 2.3309202
• Log P: 2.330927
• 摩尔折射率: 103.7293 cm^3
• 极化性: 34.847836 Å^3
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.6
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 6